N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C30H30ClF3N4O3S — CID 66640616

About N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 66640616) has the molecular formula C30H30ClF3N4O3S and a molecular weight of 619.11 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 66640616
• Molecular Formula: C30H30ClF3N4O3S
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.17
• IUPAC Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: O=C(Nc1sc2c(c1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)CCC2)c1cccc(CN2CCC(CO)CC2)c1
• InChI: InChI=1S/C30H30ClF3N4O3S/c31-24-8-7-19(14-23(24)30(32,33)34)15-35-37-28(41)26-22-5-2-6-25(22)42-29(26)36-27(40)21-4-1-3-20(13-21)16-38-11-9-18(17-39)10-12-38/h1,3-4,7-8,13-15,18,39H,2,5-6,9-12,16-17H2,(H,36,40)(H,37,41)/b35-15-
• InChIKey: GONIXQFTKALYBA-BYDMSBDESA-N
• XLogP: 6.13
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 66640616) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)CCC2)c1cccc(CN2CCC(CO)CC2)c1.

What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is GONIXQFTKALYBA-BYDMSBDESA-N. The full InChI is InChI=1S/C30H30ClF3N4O3S/c31-24-8-7-19(14-23(24)30(32,33)34)15-35-37-28(41)26-22-5-2-6-25(22)42-29(26)36-27(40)21-4-1-3-20(13-21)16-38-11-9-18(17-39)10-12-38/h1,3-4,7-8,13-15,18,39H,2,5-6,9-12,16-17H2,(H,36,40)(H,37,41)/b35-15-.

What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 619.11 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 66640616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).